3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride

C21H29Cl2N3OS — CID 119838685

IUPAC3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride
SMILESCC(CC(=O)Nc1ccc(SCc2cccnc2)cc1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C21H27N3OS.2ClH/c1-16(18-5-3-11-23-14-18)12-21(25)24-19-6-8-20(9-7-19)26-15-17-4-2-10-22-13-17;;/h2,4,6-10,13,16,18,23H,3,5,11-12,14-15H2,1H3,(H,24,25);2*1H
InChIKeyBLQCOABFXMEBFW-UHFFFAOYSA-N
MW442.46 g/mol
LogP5.18
Rot. Bonds7

About 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride

3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride (PubChem CID 119838685) has the molecular formula C21H29Cl2N3OS and a molecular weight of 442.46 g/mol. Its IUPAC name is 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride
PubChem CID119838685
Molecular FormulaC21H29Cl2N3OS
Molecular Weight442.46 g/mol
Exact Mass441.14
IUPAC Name3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride
SMILESCC(CC(=O)Nc1ccc(SCc2cccnc2)cc1)C1CCCNC1.Cl.Cl
InChIInChI=1S/C21H27N3OS.2ClH/c1-16(18-5-3-11-23-14-18)12-21(25)24-19-6-8-20(9-7-19)26-15-17-4-2-10-22-13-17;;/h2,4,6-10,13,16,18,23H,3,5,11-12,14-15H2,1H3,(H,24,25);2*1H
InChIKeyBLQCOABFXMEBFW-UHFFFAOYSA-N
XLogP5.18
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(methylsulfanylmethyl)phenyl]-3-piperidin-3-ylbutanamide;hydrochloride
CID 119769541
N-(4-bromophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670352
3-piperidin-3-yl-N-pyrimidin-5-ylbutanamide
CID 107588596
3-piperidin-3-yl-N-[(1S)-1-pyridin-3-ylethyl]butanamide
CID 81404285
3-piperidin-3-yl-N-(1-pyridin-3-ylethyl)butanamide
CID 81043571
N-(4-methoxyphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670993
3-(3-piperidin-3-ylbutanoylamino)-N-pyridin-4-ylbenzamide;dihydrochloride
CID 119870552
2-cyclohexyl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]acetamide
CID 36542331
3-piperidin-3-yl-N-(3-pyridin-4-yloxyphenyl)butanamide;dihydrochloride
CID 119886951
3-piperidin-3-yl-1-pyridin-3-ylbutan-1-one
CID 116594349
N-(3-fluorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119671066
N-(3-acetamidophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119671636

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride?
The IUPAC name of 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride (CID 119838685) is 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride.
What is the SMILES notation for 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride?
The canonical SMILES for 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride is CC(CC(=O)Nc1ccc(SCc2cccnc2)cc1)C1CCCNC1.Cl.Cl.
What is the InChIKey of 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride?
The InChIKey is BLQCOABFXMEBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3OS.2ClH/c1-16(18-5-3-11-23-14-18)12-21(25)24-19-6-8-20(9-7-19)26-15-17-4-2-10-22-13-17;;/h2,4,6-10,13,16,18,23H,3,5,11-12,14-15H2,1H3,(H,24,25);2*1H.
What are the key properties of 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride?
3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride has a molecular weight of 442.46 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-3-yl-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]butanamide;dihydrochloride is sourced from PubChem (CID 119838685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).